< Back to small molecule database

US11414384, Example 22 Isomer 1

E3L026836
Internal ID: BDB026836
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026836/BDB026836.sdf
Basic Properties
Compound ID
E3L026836
Internal ID
BDB026836
Molecular formula
C24H21FN2O
Molecular weight
372.443000
Exact mass
372.163792
XLogP
5.0633
TPSA
44.8900
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
IRKHSZVOJUMGLE-HSZRJFAPSA-N
SMILES
O=C(c1c[nH]c2ccccc12)[C@H](NCCc1ccc(F)cc1)c1ccccc1
Aliases
BDBM563764 (preferred) US11414384, Example 22 Isomer 1 (source_name) BDBM563764 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM563764 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563764 Open - 10.7270/Q22F7RPF
PubChem CID156114982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c[nH]c2ccccc12)[C@H](NCCc1ccc(F)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026836/BDB026836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026836/BDB026836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026836/BDB026836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026836/BDB026836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026836/BDB026836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563764 IC50 >60000 nM Low DOI: 10.7270/Q22F7RPF 1